REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ata_1_D DATA FIRST_RESID 94 DATA SEQUENCE SSSVPSQKTY QGSYGFRLGF LHSGTAKSVT CTYSPALNKM FCQLAKTCPV DATA SEQUENCE QLWVDSTPPP GTRVRAMAIY KQSQHMTEVV RRCPHHERCS DSDGLAPPQH DATA SEQUENCE LIRVEGNLRV EYLDDRNTFR HSVVVPYEPP EVGSDCTTIH YNYMCNSSCM DATA SEQUENCE GGMNRRPILT IITLEDSSGN LLGRNSFEVR VCACPGRDRR TEEENLRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 94 S HA 0.000 nan 4.470 nan 0.000 0.327 94 S C 0.000 174.658 174.600 0.097 0.000 1.055 94 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 94 S CB 0.000 63.241 63.200 0.068 0.000 0.593 95 S N 0.601 116.395 115.700 0.157 0.000 2.709 95 S HA 0.750 5.220 4.470 -0.001 0.000 0.302 95 S C -0.204 174.448 174.600 0.086 0.000 1.127 95 S CA -0.469 57.818 58.200 0.144 0.000 0.905 95 S CB 1.789 65.111 63.200 0.204 0.000 1.151 95 S HN 0.610 nan 8.310 nan 0.000 0.510 96 S N 0.127 115.864 115.700 0.062 0.000 2.553 96 S HA 0.120 4.590 4.470 -0.001 0.000 0.271 96 S C -0.195 174.426 174.600 0.035 0.000 1.362 96 S CA -0.232 57.992 58.200 0.040 0.000 1.010 96 S CB 0.252 63.469 63.200 0.027 0.000 0.865 96 S HN 0.497 nan 8.310 nan 0.000 0.543 97 V N 4.906 124.837 119.914 0.028 0.000 2.406 97 V HA 0.377 4.497 4.120 -0.001 0.000 0.272 97 V C -1.985 174.116 176.094 0.013 0.000 1.043 97 V CA -1.990 60.325 62.300 0.024 0.000 0.915 97 V CB 0.882 32.722 31.823 0.029 0.000 0.988 97 V HN 0.827 nan 8.190 nan 0.000 0.466 98 P HA 0.033 nan 4.420 nan 0.000 0.264 98 P C -0.240 177.064 177.300 0.006 0.000 1.179 98 P CA 0.429 63.532 63.100 0.004 0.000 0.763 98 P CB 0.325 32.025 31.700 0.001 0.000 0.806 99 S N 1.553 117.258 115.700 0.007 0.000 2.560 99 S HA 0.003 4.473 4.470 -0.001 0.000 0.284 99 S C 0.844 175.456 174.600 0.019 0.000 1.327 99 S CA -0.110 58.095 58.200 0.009 0.000 1.055 99 S CB 0.152 63.354 63.200 0.003 0.000 0.868 99 S HN 0.595 nan 8.310 nan 0.000 0.506 100 Q N 2.494 122.306 119.800 0.020 0.000 2.171 100 Q HA 0.314 4.653 4.340 -0.001 0.000 0.218 100 Q C -0.010 176.015 176.000 0.041 0.000 0.822 100 Q CA -0.486 55.332 55.803 0.025 0.000 0.987 100 Q CB -0.011 28.734 28.738 0.011 0.000 1.144 100 Q HN 0.600 nan 8.270 nan 0.000 0.494 101 K N 2.130 122.555 120.400 0.042 0.000 2.447 101 K HA 0.064 4.384 4.320 -0.001 0.000 0.281 101 K C -0.676 175.982 176.600 0.097 0.000 1.031 101 K CA 0.220 56.539 56.287 0.054 0.000 1.019 101 K CB 0.611 33.132 32.500 0.034 0.000 0.918 101 K HN 0.044 nan 8.250 nan 0.000 0.476 102 T N 4.577 119.188 114.554 0.094 0.000 2.867 102 T HA -0.060 4.290 4.350 -0.001 0.000 0.297 102 T C -0.857 173.963 174.700 0.200 0.000 0.989 102 T CA 0.427 62.595 62.100 0.112 0.000 1.159 102 T CB -0.037 68.872 68.868 0.067 0.000 0.928 102 T HN 0.431 nan 8.240 nan 0.000 0.538 103 Y N 3.133 123.466 120.300 0.054 0.000 2.535 103 Y HA 0.271 4.820 4.550 -0.001 0.000 0.341 103 Y C 0.950 176.919 175.900 0.115 0.000 1.041 103 Y CA -1.142 57.002 58.100 0.073 0.000 1.307 103 Y CB 0.478 38.987 38.460 0.081 0.000 1.095 103 Y HN 0.667 nan 8.280 nan 0.000 0.534 104 Q N 3.917 123.665 119.800 -0.086 0.000 2.124 104 Q HA 0.112 4.452 4.340 -0.001 0.000 0.202 104 Q C 1.268 177.084 176.000 -0.308 0.000 0.977 104 Q CA 1.232 56.964 55.803 -0.118 0.000 0.850 104 Q CB -0.006 28.703 28.738 -0.048 0.000 0.901 104 Q HN 1.022 nan 8.270 nan 0.000 0.429 105 G N 0.453 108.868 108.800 -0.643 0.000 2.645 105 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.239 105 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.239 105 G C 0.626 175.337 174.900 -0.316 0.000 1.331 105 G CA 0.348 44.984 45.100 -0.774 0.000 0.890 105 G HN 0.427 nan 8.290 nan 0.000 0.572 106 S N -1.507 113.992 115.700 -0.334 0.000 2.423 106 S HA -0.025 4.445 4.470 -0.001 0.000 0.231 106 S C 1.788 176.087 174.600 -0.500 0.000 1.014 106 S CA 2.198 60.141 58.200 -0.429 0.000 0.965 106 S CB -0.226 62.636 63.200 -0.563 0.000 0.785 106 S HN 0.787 nan 8.310 nan 0.000 0.495 107 Y N 2.011 122.259 120.300 -0.087 0.000 2.461 107 Y HA 0.447 4.997 4.550 -0.001 0.000 0.277 107 Y C 1.701 177.597 175.900 -0.007 0.000 1.182 107 Y CA -0.542 57.521 58.100 -0.062 0.000 1.276 107 Y CB -0.549 37.838 38.460 -0.123 0.000 1.087 107 Y HN 0.367 nan 8.280 nan 0.000 0.519 108 G N 1.096 109.939 108.800 0.071 0.000 2.314 108 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.292 108 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.292 108 G C -0.266 174.742 174.900 0.180 0.000 1.059 108 G CA -0.239 44.915 45.100 0.089 0.000 0.982 108 G HN 0.294 nan 8.290 nan 0.000 0.505 109 F N 1.528 121.475 119.950 -0.005 0.000 2.471 109 F HA 0.718 5.245 4.527 -0.001 0.000 0.365 109 F C 0.594 176.422 175.800 0.045 0.000 1.095 109 F CA -1.360 56.653 58.000 0.022 0.000 1.174 109 F CB 0.412 39.399 39.000 -0.022 0.000 1.105 109 F HN 0.296 nan 8.300 nan 0.000 0.535 110 R N 4.886 125.344 120.500 -0.068 0.000 2.888 110 R HA 0.712 5.051 4.340 -0.001 0.000 0.266 110 R C -1.241 174.934 176.300 -0.209 0.000 1.020 110 R CA -0.920 55.028 56.100 -0.255 0.000 0.963 110 R CB 1.620 31.859 30.300 -0.102 0.000 1.197 110 R HN 0.611 nan 8.270 nan 0.000 0.481 111 L N -0.076 120.999 121.223 -0.246 0.000 2.334 111 L HA 0.875 5.215 4.340 -0.001 0.000 0.270 111 L C 0.343 177.017 176.870 -0.325 0.000 1.018 111 L CA -0.806 53.904 54.840 -0.217 0.000 0.811 111 L CB 2.066 43.946 42.059 -0.298 0.000 1.271 111 L HN 0.793 nan 8.230 nan 0.000 0.443 112 G N 0.474 108.989 108.800 -0.475 0.000 2.690 112 G HA2 0.744 4.704 3.960 -0.001 0.000 0.293 112 G HA3 0.744 4.704 3.960 -0.001 0.000 0.293 112 G C -1.803 172.615 174.900 -0.803 0.000 1.399 112 G CA -0.342 44.481 45.100 -0.463 0.000 0.890 112 G HN 0.269 nan 8.290 nan 0.000 0.485 113 F N -0.259 119.665 119.950 -0.044 0.000 2.588 113 F HA 0.516 5.043 4.527 -0.001 0.000 0.310 113 F C 0.406 176.286 175.800 0.133 0.000 1.082 113 F CA -0.983 56.969 58.000 -0.080 0.000 0.929 113 F CB 1.922 40.653 39.000 -0.449 0.000 1.254 113 F HN 0.226 nan 8.300 nan 0.000 0.455 114 L N 2.115 123.526 121.223 0.314 0.000 2.483 114 L HA 0.068 4.407 4.340 -0.001 0.000 0.275 114 L C 0.074 177.171 176.870 0.378 0.000 1.220 114 L CA -0.116 54.913 54.840 0.315 0.000 0.833 114 L CB 0.069 42.254 42.059 0.210 0.000 1.102 114 L HN 0.574 nan 8.230 nan 0.000 0.490 115 H N 0.997 120.159 119.070 0.153 0.000 2.768 115 H HA 0.180 4.736 4.556 -0.001 0.000 0.219 115 H C 0.269 175.653 175.328 0.093 0.000 1.898 115 H CA -0.195 55.930 56.048 0.129 0.000 1.313 115 H CB -0.331 29.488 29.762 0.094 0.000 1.701 115 H HN 0.495 nan 8.280 nan 0.000 0.534 116 S N -0.402 115.400 115.700 0.170 0.000 2.626 116 S HA 0.312 4.781 4.470 -0.001 0.000 0.257 116 S C 1.448 176.089 174.600 0.069 0.000 1.288 116 S CA -0.244 58.025 58.200 0.116 0.000 0.980 116 S CB 0.605 63.870 63.200 0.109 0.000 0.975 116 S HN 0.715 nan 8.310 nan 0.000 0.577 117 G N -0.351 108.479 108.800 0.049 0.000 2.661 117 G HA2 0.316 4.276 3.960 -0.001 0.000 0.272 117 G HA3 0.316 4.276 3.960 -0.001 0.000 0.272 117 G C 0.322 175.216 174.900 -0.010 0.000 1.296 117 G CA 0.186 45.299 45.100 0.020 0.000 0.998 117 G HN 0.613 nan 8.290 nan 0.000 0.553 118 T N -1.260 113.277 114.554 -0.028 0.000 3.407 118 T HA 0.502 4.852 4.350 -0.001 0.000 0.308 118 T C 0.751 175.417 174.700 -0.057 0.000 0.919 118 T CA 0.588 62.649 62.100 -0.066 0.000 0.960 118 T CB -0.630 68.185 68.868 -0.088 0.000 1.193 118 T HN 0.971 nan 8.240 nan 0.000 0.568 119 A N 1.362 124.164 122.820 -0.030 0.000 2.483 119 A HA 0.573 4.893 4.320 -0.001 0.000 0.238 119 A C 1.796 179.366 177.584 -0.023 0.000 1.070 119 A CA 0.734 52.758 52.037 -0.022 0.000 0.770 119 A CB 0.062 19.058 19.000 -0.007 0.000 1.008 119 A HN 0.633 nan 8.150 nan 0.000 0.497 120 K N 1.202 121.590 120.400 -0.020 0.000 2.049 120 K HA -0.189 4.131 4.320 -0.001 0.000 0.219 120 K C 1.373 177.969 176.600 -0.007 0.000 1.056 120 K CA 2.713 58.989 56.287 -0.019 0.000 0.946 120 K CB -1.000 31.494 32.500 -0.010 0.000 0.723 120 K HN 0.956 nan 8.250 nan 0.000 0.453 121 S N -0.102 115.601 115.700 0.005 0.000 2.562 121 S HA 0.328 4.798 4.470 -0.001 0.000 0.246 121 S C 0.002 174.617 174.600 0.025 0.000 1.056 121 S CA -0.085 58.127 58.200 0.019 0.000 1.042 121 S CB 0.152 63.365 63.200 0.022 0.000 0.822 121 S HN 0.472 nan 8.310 nan 0.000 0.465 122 V N 3.651 123.577 119.914 0.020 0.000 2.814 122 V HA -0.032 4.088 4.120 -0.001 0.000 0.307 122 V C 1.726 177.847 176.094 0.045 0.000 1.089 122 V CA 1.315 63.632 62.300 0.029 0.000 1.212 122 V CB 0.855 32.692 31.823 0.023 0.000 0.912 122 V HN 0.744 nan 8.190 nan 0.000 0.497 123 T N 2.633 117.215 114.554 0.048 0.000 2.867 123 T HA -0.037 4.313 4.350 -0.001 0.000 0.268 123 T C 0.639 175.385 174.700 0.076 0.000 1.057 123 T CA 0.909 63.043 62.100 0.057 0.000 1.136 123 T CB -0.246 68.650 68.868 0.046 0.000 0.874 123 T HN 0.801 nan 8.240 nan 0.000 0.466 124 C N 1.164 120.513 119.300 0.081 0.000 2.871 124 C HA 0.690 5.149 4.460 -0.001 0.000 0.378 124 C C -0.823 174.235 174.990 0.113 0.000 1.052 124 C CA -0.357 58.725 59.018 0.106 0.000 1.250 124 C CB 0.895 28.699 27.740 0.106 0.000 1.689 124 C HN 0.565 nan 8.230 nan 0.000 0.506 125 T N 4.263 118.902 114.554 0.143 0.000 2.952 125 T HA 0.590 4.940 4.350 -0.001 0.000 0.305 125 T C -1.814 173.006 174.700 0.200 0.000 1.064 125 T CA -0.194 61.988 62.100 0.137 0.000 1.008 125 T CB 1.231 70.136 68.868 0.062 0.000 1.078 125 T HN 0.731 nan 8.240 nan 0.000 0.459 126 Y N 3.580 123.875 120.300 -0.007 0.000 2.341 126 Y HA 0.643 5.193 4.550 -0.001 0.000 0.337 126 Y C -0.048 175.793 175.900 -0.098 0.000 1.014 126 Y CA -0.864 57.167 58.100 -0.115 0.000 1.111 126 Y CB 1.664 39.940 38.460 -0.306 0.000 1.194 126 Y HN 0.575 nan 8.280 nan 0.000 0.462 127 S N 8.005 123.258 115.700 -0.745 0.000 2.420 127 S HA 0.397 4.867 4.470 -0.001 0.000 0.313 127 S C -2.225 171.743 174.600 -1.054 0.000 1.079 127 S CA -1.599 56.222 58.200 -0.632 0.000 1.104 127 S CB 1.158 64.231 63.200 -0.212 0.000 0.969 127 S HN 0.628 nan 8.310 nan 0.000 0.471 128 P HA -0.018 nan 4.420 nan 0.000 0.217 128 P C 1.443 178.583 177.300 -0.267 0.000 1.150 128 P CA 1.326 64.144 63.100 -0.470 0.000 0.832 128 P CB 0.058 31.626 31.700 -0.219 0.000 0.787 129 A N -0.722 121.966 122.820 -0.221 0.000 1.933 129 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 129 A C 2.016 179.540 177.584 -0.100 0.000 1.175 129 A CA 1.441 53.404 52.037 -0.124 0.000 0.628 129 A CB -1.509 17.430 19.000 -0.101 0.000 0.814 129 A HN 0.161 nan 8.150 nan 0.000 0.444 130 L N -1.532 119.611 121.223 -0.132 0.000 2.529 130 L HA 0.106 4.446 4.340 -0.001 0.000 0.223 130 L C 0.814 177.646 176.870 -0.065 0.000 1.113 130 L CA 0.336 55.136 54.840 -0.067 0.000 0.861 130 L CB -0.304 41.754 42.059 -0.001 0.000 1.012 130 L HN 0.490 nan 8.230 nan 0.000 0.461 131 N N 1.736 120.356 118.700 -0.134 0.000 2.725 131 N HA -0.258 4.482 4.740 -0.001 0.000 0.251 131 N C -0.203 175.378 175.510 0.118 0.000 1.031 131 N CA 0.808 53.881 53.050 0.039 0.000 0.720 131 N CB -0.717 37.853 38.487 0.137 0.000 0.930 131 N HN 0.487 nan 8.380 nan 0.000 0.543 132 K N 0.570 120.925 120.400 -0.075 0.000 2.482 132 K HA 0.373 4.692 4.320 -0.001 0.000 0.251 132 K C -0.552 176.038 176.600 -0.017 0.000 0.936 132 K CA -0.781 55.484 56.287 -0.037 0.000 0.791 132 K CB 0.950 33.363 32.500 -0.144 0.000 1.213 132 K HN 0.263 nan 8.250 nan 0.000 0.428 133 M N 4.343 123.942 119.600 -0.001 0.000 2.277 133 M HA 0.414 4.893 4.480 -0.001 0.000 0.350 133 M C -1.570 174.599 176.300 -0.219 0.000 1.180 133 M CA -0.336 54.972 55.300 0.013 0.000 1.103 133 M CB 0.524 33.116 32.600 -0.013 0.000 1.577 133 M HN 0.588 nan 8.290 nan 0.000 0.459 134 F N 3.935 123.870 119.950 -0.025 0.000 2.493 134 F HA 0.588 5.114 4.527 -0.001 0.000 0.329 134 F C -0.241 175.547 175.800 -0.021 0.000 1.126 134 F CA -0.544 57.435 58.000 -0.036 0.000 0.937 134 F CB 1.644 40.623 39.000 -0.035 0.000 1.146 134 F HN 0.807 nan 8.300 nan 0.000 0.442 135 C N 0.842 120.197 119.300 0.092 0.000 3.239 135 C HA 0.678 5.137 4.460 -0.001 0.000 0.317 135 C C -1.033 173.998 174.990 0.068 0.000 1.310 135 C CA -1.125 57.940 59.018 0.078 0.000 1.371 135 C CB 1.288 29.062 27.740 0.057 0.000 1.714 135 C HN 0.848 nan 8.230 nan 0.000 0.473 136 Q N 0.843 120.692 119.800 0.083 0.000 2.260 136 Q HA 0.488 4.828 4.340 -0.001 0.000 0.238 136 Q C -0.328 175.725 176.000 0.088 0.000 0.948 136 Q CA -0.575 55.274 55.803 0.076 0.000 0.895 136 Q CB 1.517 30.297 28.738 0.069 0.000 1.218 136 Q HN 0.761 nan 8.270 nan 0.000 0.470 137 L N 1.571 122.835 121.223 0.068 0.000 2.559 137 L HA -0.008 4.331 4.340 -0.001 0.000 0.274 137 L C 0.430 177.334 176.870 0.058 0.000 1.205 137 L CA 0.942 55.814 54.840 0.052 0.000 0.907 137 L CB 0.051 42.111 42.059 0.001 0.000 1.153 137 L HN 1.027 nan 8.230 nan 0.000 0.490 138 A N 2.647 125.512 122.820 0.074 0.000 3.172 138 A HA -0.180 4.140 4.320 -0.001 0.000 0.263 138 A C 0.371 177.999 177.584 0.074 0.000 1.215 138 A CA 1.147 53.221 52.037 0.062 0.000 1.065 138 A CB -1.646 17.373 19.000 0.033 0.000 1.148 138 A HN 0.596 nan 8.150 nan 0.000 0.904 139 K N 0.713 121.170 120.400 0.094 0.000 2.098 139 K HA 0.549 4.869 4.320 -0.001 0.000 0.258 139 K C 0.197 176.853 176.600 0.094 0.000 0.973 139 K CA -0.213 56.121 56.287 0.079 0.000 0.898 139 K CB 0.634 33.177 32.500 0.072 0.000 1.057 139 K HN 0.294 nan 8.250 nan 0.000 0.447 140 T N 1.406 115.983 114.554 0.038 0.000 2.867 140 T HA 0.061 4.411 4.350 -0.001 0.000 0.297 140 T C -0.040 174.676 174.700 0.027 0.000 0.989 140 T CA 0.100 62.190 62.100 -0.016 0.000 1.159 140 T CB -0.275 68.488 68.868 -0.176 0.000 0.928 140 T HN 0.420 nan 8.240 nan 0.000 0.538 141 C N 7.583 126.957 119.300 0.123 0.000 2.409 141 C HA 0.373 4.832 4.460 -0.001 0.000 0.297 141 C C -2.292 172.834 174.990 0.228 0.000 1.083 141 C CA -1.925 57.224 59.018 0.219 0.000 1.515 141 C CB -0.133 27.858 27.740 0.419 0.000 1.869 141 C HN 0.626 nan 8.230 nan 0.000 0.413 142 P HA 0.272 nan 4.420 nan 0.000 0.271 142 P C -0.571 176.858 177.300 0.215 0.000 1.220 142 P CA 0.245 63.471 63.100 0.210 0.000 0.768 142 P CB 0.702 32.489 31.700 0.145 0.000 0.848 143 V N 4.694 124.732 119.914 0.208 0.000 2.531 143 V HA 0.272 4.392 4.120 -0.001 0.000 0.301 143 V C -0.063 176.043 176.094 0.019 0.000 1.034 143 V CA -0.561 61.790 62.300 0.086 0.000 0.865 143 V CB 1.771 33.795 31.823 0.335 0.000 0.995 143 V HN 0.437 nan 8.190 nan 0.000 0.424 144 Q N 4.285 124.014 119.800 -0.119 0.000 2.278 144 Q HA 0.615 4.955 4.340 -0.001 0.000 0.257 144 Q C -1.108 174.951 176.000 0.100 0.000 0.928 144 Q CA -0.395 55.400 55.803 -0.013 0.000 0.932 144 Q CB 2.049 30.866 28.738 0.132 0.000 1.221 144 Q HN 0.599 nan 8.270 nan 0.000 0.434 145 L N 2.758 124.042 121.223 0.102 0.000 2.275 145 L HA 0.424 4.763 4.340 -0.001 0.000 0.288 145 L C -1.023 175.948 176.870 0.169 0.000 1.046 145 L CA -0.525 54.494 54.840 0.299 0.000 0.805 145 L CB 0.485 42.737 42.059 0.322 0.000 1.193 145 L HN 0.537 nan 8.230 nan 0.000 0.426 146 W N 3.990 125.405 121.300 0.191 0.000 2.475 146 W HA 0.564 5.223 4.660 -0.001 0.000 0.320 146 W C -0.479 176.162 176.519 0.203 0.000 1.022 146 W CA -0.779 56.649 57.345 0.139 0.000 1.240 146 W CB 1.814 31.307 29.460 0.054 0.000 1.328 146 W HN 0.181 nan 8.180 nan 0.000 0.439 147 V N -0.257 119.861 119.914 0.340 0.000 2.628 147 V HA 0.486 4.606 4.120 -0.001 0.000 0.306 147 V C 0.378 176.598 176.094 0.211 0.000 1.045 147 V CA -0.693 61.762 62.300 0.257 0.000 0.905 147 V CB 2.435 34.332 31.823 0.124 0.000 0.997 147 V HN 0.541 nan 8.190 nan 0.000 0.436 148 D N 1.705 122.214 120.400 0.181 0.000 2.317 148 D HA 0.065 4.705 4.640 -0.001 0.000 0.211 148 D C 0.854 177.229 176.300 0.125 0.000 0.966 148 D CA 1.546 55.630 54.000 0.139 0.000 0.876 148 D CB 0.849 41.709 40.800 0.100 0.000 0.927 148 D HN 0.755 nan 8.370 nan 0.000 0.519 149 S N -0.718 115.076 115.700 0.155 0.000 2.533 149 S HA 0.284 4.753 4.470 -0.001 0.000 0.271 149 S C -0.830 173.884 174.600 0.191 0.000 1.143 149 S CA -0.709 57.596 58.200 0.175 0.000 0.891 149 S CB 1.750 65.060 63.200 0.183 0.000 1.105 149 S HN -0.157 nan 8.310 nan 0.000 0.468 150 T N 5.757 120.377 114.554 0.109 0.000 2.814 150 T HA 0.443 4.793 4.350 -0.001 0.000 0.297 150 T C -2.533 172.003 174.700 -0.273 0.000 0.956 150 T CA -0.607 61.476 62.100 -0.028 0.000 1.123 150 T CB 0.675 69.558 68.868 0.025 0.000 0.902 150 T HN 0.484 nan 8.240 nan 0.000 0.528 151 P HA 0.250 nan 4.420 nan 0.000 0.272 151 P C -2.291 174.716 177.300 -0.490 0.000 1.223 151 P CA -1.489 60.900 63.100 -1.186 0.000 0.784 151 P CB -0.334 30.643 31.700 -1.204 0.000 0.923 152 P HA 0.185 nan 4.420 nan 0.000 0.272 152 P C -2.490 174.753 177.300 -0.095 0.000 1.230 152 P CA -1.414 61.604 63.100 -0.137 0.000 0.788 152 P CB -1.077 30.583 31.700 -0.067 0.000 0.949 153 P HA -0.027 nan 4.420 nan 0.000 0.263 153 P C 1.139 178.419 177.300 -0.034 0.000 1.168 153 P CA 1.698 64.780 63.100 -0.029 0.000 0.759 153 P CB -0.313 31.373 31.700 -0.023 0.000 0.782 154 G N 1.444 110.229 108.800 -0.025 0.000 2.217 154 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.246 154 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.246 154 G C 0.424 175.303 174.900 -0.035 0.000 0.990 154 G CA 0.232 45.315 45.100 -0.028 0.000 0.627 154 G HN 0.647 nan 8.290 nan 0.000 0.522 155 T N 2.307 116.827 114.554 -0.057 0.000 2.939 155 T HA 0.370 4.719 4.350 -0.001 0.000 0.312 155 T C 0.693 175.376 174.700 -0.030 0.000 1.064 155 T CA 0.590 62.635 62.100 -0.092 0.000 1.136 155 T CB 0.552 69.288 68.868 -0.219 0.000 1.035 155 T HN 0.505 nan 8.240 nan 0.000 0.538 156 R N 1.018 121.488 120.500 -0.049 0.000 2.854 156 R HA 0.638 4.977 4.340 -0.001 0.000 0.271 156 R C -1.409 174.873 176.300 -0.030 0.000 0.994 156 R CA -0.891 55.197 56.100 -0.021 0.000 0.945 156 R CB 2.112 32.398 30.300 -0.025 0.000 1.194 156 R HN 0.357 nan 8.270 nan 0.000 0.476 157 V N 2.300 122.217 119.914 0.005 0.000 2.378 157 V HA 0.444 4.564 4.120 -0.001 0.000 0.288 157 V C -0.114 176.019 176.094 0.064 0.000 1.016 157 V CA -0.776 61.544 62.300 0.032 0.000 0.840 157 V CB 1.488 33.362 31.823 0.086 0.000 0.994 157 V HN 0.598 nan 8.190 nan 0.000 0.431 158 R N 3.290 123.832 120.500 0.070 0.000 2.514 158 R HA 0.835 5.174 4.340 -0.001 0.000 0.301 158 R C -0.528 175.825 176.300 0.089 0.000 0.962 158 R CA -0.292 55.848 56.100 0.068 0.000 0.882 158 R CB 1.765 32.088 30.300 0.038 0.000 1.143 158 R HN 0.825 nan 8.270 nan 0.000 0.452 159 A N 4.736 127.592 122.820 0.060 0.000 2.355 159 A HA 0.719 5.039 4.320 -0.001 0.000 0.324 159 A C -1.029 176.522 177.584 -0.056 0.000 1.117 159 A CA -0.811 51.192 52.037 -0.056 0.000 0.785 159 A CB 1.667 20.476 19.000 -0.318 0.000 1.254 159 A HN 0.808 nan 8.150 nan 0.000 0.453 160 M N 1.833 121.380 119.600 -0.087 0.000 2.413 160 M HA 0.641 5.121 4.480 -0.001 0.000 0.287 160 M C -1.341 174.893 176.300 -0.109 0.000 1.186 160 M CA -0.463 54.799 55.300 -0.064 0.000 0.927 160 M CB 1.911 34.493 32.600 -0.030 0.000 1.715 160 M HN 1.042 nan 8.290 nan 0.000 0.478 161 A N 4.542 127.297 122.820 -0.108 0.000 2.312 161 A HA 0.913 5.232 4.320 -0.001 0.000 0.328 161 A C -0.875 176.600 177.584 -0.182 0.000 1.158 161 A CA -0.729 51.221 52.037 -0.145 0.000 0.821 161 A CB 0.661 19.590 19.000 -0.117 0.000 1.170 161 A HN 0.936 nan 8.150 nan 0.000 0.490 162 I N -2.289 118.160 120.570 -0.202 0.000 2.894 162 I HA 0.565 4.735 4.170 -0.001 0.000 0.302 162 I C -1.392 174.595 176.117 -0.217 0.000 1.188 162 I CA -1.106 60.081 61.300 -0.188 0.000 1.014 162 I CB 1.561 39.518 38.000 -0.072 0.000 1.242 162 I HN 0.533 nan 8.210 nan 0.000 0.430 163 Y N 3.135 123.435 120.300 -0.000 0.000 2.544 163 Y HA 0.147 4.696 4.550 -0.001 0.000 0.330 163 Y C 1.607 177.520 175.900 0.022 0.000 1.136 163 Y CA 0.152 58.264 58.100 0.019 0.000 1.417 163 Y CB 0.628 39.127 38.460 0.065 0.000 1.229 163 Y HN 0.655 nan 8.280 nan 0.000 0.532 164 K N 1.834 122.328 120.400 0.157 0.000 2.020 164 K HA -0.220 4.100 4.320 -0.001 0.000 0.212 164 K C -0.006 176.657 176.600 0.105 0.000 1.050 164 K CA 1.506 57.849 56.287 0.094 0.000 0.929 164 K CB 0.038 32.578 32.500 0.067 0.000 0.714 164 K HN 0.755 nan 8.250 nan 0.000 0.443 165 Q N -0.078 119.808 119.800 0.144 0.000 2.293 165 Q HA 0.067 4.406 4.340 -0.001 0.000 0.251 165 Q C 0.935 176.952 176.000 0.028 0.000 0.930 165 Q CA -0.468 55.381 55.803 0.076 0.000 0.893 165 Q CB 1.667 30.457 28.738 0.086 0.000 1.215 165 Q HN 0.064 nan 8.270 nan 0.000 0.425 166 S N 1.695 117.378 115.700 -0.028 0.000 2.368 166 S HA -0.221 4.249 4.470 -0.001 0.000 0.225 166 S C 1.647 176.194 174.600 -0.090 0.000 1.030 166 S CA 1.691 59.867 58.200 -0.038 0.000 0.999 166 S CB -0.080 63.096 63.200 -0.039 0.000 0.844 166 S HN 0.691 nan 8.310 nan 0.000 0.459 167 Q N 0.068 119.740 119.800 -0.212 0.000 2.291 167 Q HA -0.126 4.214 4.340 -0.001 0.000 0.206 167 Q C 1.135 176.952 176.000 -0.306 0.000 0.976 167 Q CA 1.347 56.966 55.803 -0.307 0.000 0.875 167 Q CB -0.401 28.057 28.738 -0.468 0.000 0.927 167 Q HN 0.586 nan 8.270 nan 0.000 0.450 168 H N 0.541 119.584 119.070 -0.045 0.000 2.654 168 H HA 0.172 4.728 4.556 -0.001 0.000 0.264 168 H C 2.098 177.461 175.328 0.058 0.000 0.954 168 H CA 0.858 56.854 56.048 -0.086 0.000 1.199 168 H CB -0.054 29.557 29.762 -0.252 0.000 1.446 168 H HN 0.488 nan 8.280 nan 0.000 0.516 169 M N 0.756 120.449 119.600 0.156 0.000 2.143 169 M HA -0.171 4.308 4.480 -0.001 0.000 0.258 169 M C 2.073 178.451 176.300 0.131 0.000 1.071 169 M CA 2.590 57.976 55.300 0.144 0.000 1.088 169 M CB -0.848 31.795 32.600 0.073 0.000 1.360 169 M HN 0.092 nan 8.290 nan 0.000 0.404 170 T N -1.890 112.725 114.554 0.101 0.000 3.088 170 T HA 0.081 4.431 4.350 -0.001 0.000 0.259 170 T C 0.631 175.393 174.700 0.103 0.000 1.122 170 T CA 0.122 62.273 62.100 0.084 0.000 1.095 170 T CB -0.278 68.623 68.868 0.055 0.000 0.930 170 T HN 0.653 nan 8.240 nan 0.000 0.508 171 E N 1.765 122.057 120.200 0.153 0.000 2.259 171 E HA 0.299 4.648 4.350 -0.001 0.000 0.281 171 E C -0.599 176.129 176.600 0.212 0.000 1.037 171 E CA -0.565 55.936 56.400 0.168 0.000 0.854 171 E CB 1.049 30.834 29.700 0.142 0.000 1.051 171 E HN 0.175 nan 8.360 nan 0.000 0.409 172 V N 5.260 125.228 119.914 0.089 0.000 2.475 172 V HA -0.073 4.047 4.120 -0.001 0.000 0.292 172 V C 0.309 176.392 176.094 -0.018 0.000 1.003 172 V CA -0.057 62.228 62.300 -0.025 0.000 1.120 172 V CB 0.484 32.240 31.823 -0.113 0.000 0.937 172 V HN 0.438 nan 8.190 nan 0.000 0.476 173 V N 7.937 127.741 119.914 -0.184 0.000 2.450 173 V HA 0.253 4.373 4.120 -0.001 0.000 0.281 173 V C 0.675 176.689 176.094 -0.134 0.000 1.019 173 V CA 0.124 62.256 62.300 -0.281 0.000 1.062 173 V CB -0.445 31.082 31.823 -0.494 0.000 0.979 173 V HN 1.075 nan 8.190 nan 0.000 0.477 174 R N 4.163 124.658 120.500 -0.008 0.000 2.869 174 R HA 0.693 5.033 4.340 -0.001 0.000 0.263 174 R C -0.631 175.737 176.300 0.113 0.000 1.066 174 R CA -1.247 54.902 56.100 0.081 0.000 0.960 174 R CB 1.687 32.048 30.300 0.102 0.000 1.221 174 R HN 0.393 nan 8.270 nan 0.000 0.474 175 R N 0.431 121.013 120.500 0.138 0.000 2.543 175 R HA 0.138 4.478 4.340 -0.001 0.000 0.277 175 R C 0.388 176.772 176.300 0.139 0.000 1.074 175 R CA -0.175 56.006 56.100 0.135 0.000 1.076 175 R CB 0.364 30.739 30.300 0.125 0.000 0.993 175 R HN 0.780 nan 8.270 nan 0.000 0.459 176 C N 2.071 121.471 119.300 0.166 0.000 2.741 176 C HA 0.115 4.575 4.460 -0.001 0.000 0.403 176 C C -1.072 173.988 174.990 0.117 0.000 1.282 176 C CA -1.488 57.615 59.018 0.142 0.000 2.053 176 C CB 0.226 28.064 27.740 0.163 0.000 2.731 176 C HN 0.641 nan 8.230 nan 0.000 0.680 177 P HA -0.171 nan 4.420 nan 0.000 0.216 177 P C 1.501 178.847 177.300 0.076 0.000 1.150 177 P CA 2.250 65.393 63.100 0.072 0.000 0.843 177 P CB -0.273 31.462 31.700 0.058 0.000 0.787 178 H N -0.898 118.151 119.070 -0.034 0.000 2.293 178 H HA -0.147 4.409 4.556 0.001 0.000 0.300 178 H C 1.881 177.154 175.328 -0.092 0.000 1.082 178 H CA 2.008 57.994 56.048 -0.103 0.000 1.308 178 H CB -0.998 28.634 29.762 -0.217 0.000 1.375 178 H HN 0.236 nan 8.280 nan 0.000 0.495 179 H N -0.577 118.384 119.070 -0.182 0.000 2.423 179 H HA -0.049 4.507 4.556 -0.000 0.000 0.297 179 H C 2.262 177.506 175.328 -0.140 0.000 1.075 179 H CA 1.054 56.955 56.048 -0.245 0.000 1.342 179 H CB 0.156 29.874 29.762 -0.073 0.000 1.395 179 H HN 0.595 nan 8.280 nan 0.000 0.530 180 E N 1.361 121.592 120.200 0.053 0.000 2.153 180 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 180 E C 1.546 178.142 176.600 -0.006 0.000 0.988 180 E CA 0.842 57.263 56.400 0.034 0.000 0.811 180 E CB 0.138 29.871 29.700 0.055 0.000 0.746 180 E HN 0.430 nan 8.360 nan 0.000 0.466 181 R N -0.484 119.995 120.500 -0.035 0.000 2.317 181 R HA 0.182 4.522 4.340 -0.001 0.000 0.208 181 R C 0.248 176.510 176.300 -0.063 0.000 0.914 181 R CA -0.409 55.671 56.100 -0.032 0.000 1.060 181 R CB 0.137 30.435 30.300 -0.002 0.000 1.015 181 R HN 0.099 nan 8.270 nan 0.000 0.498 182 C N 0.967 120.193 119.300 -0.123 0.000 2.657 182 C HA 0.053 4.513 4.460 -0.001 0.000 0.420 182 C C 1.152 176.118 174.990 -0.041 0.000 1.323 182 C CA 0.151 59.105 59.018 -0.108 0.000 1.894 182 C CB 0.592 28.267 27.740 -0.109 0.000 2.681 182 C HN 0.337 nan 8.230 nan 0.000 0.613 183 S N 2.337 118.025 115.700 -0.021 0.000 4.087 183 S HA 0.093 4.563 4.470 -0.001 0.000 0.213 183 S C 0.576 175.172 174.600 -0.008 0.000 1.415 183 S CA -0.066 58.127 58.200 -0.012 0.000 0.893 183 S CB -0.500 62.698 63.200 -0.003 0.000 1.529 183 S HN 0.885 nan 8.310 nan 0.000 0.457 184 D N -0.344 120.047 120.400 -0.014 0.000 2.563 184 D HA 0.081 4.721 4.640 -0.001 0.000 0.237 184 D C 0.431 176.716 176.300 -0.026 0.000 1.282 184 D CA -0.303 53.691 54.000 -0.010 0.000 0.816 184 D CB -0.261 40.539 40.800 0.001 0.000 1.066 184 D HN 0.248 nan 8.370 nan 0.000 0.501 185 S N 0.933 116.610 115.700 -0.039 0.000 2.561 185 S HA -0.029 4.441 4.470 -0.001 0.000 0.294 185 S C 0.834 175.407 174.600 -0.046 0.000 1.294 185 S CA 0.379 58.543 58.200 -0.060 0.000 1.055 185 S CB 0.513 63.675 63.200 -0.063 0.000 0.819 185 S HN 0.352 nan 8.310 nan 0.000 0.503 186 D N 1.988 122.353 120.400 -0.058 0.000 2.340 186 D HA 0.230 4.870 4.640 -0.001 0.000 0.217 186 D C 1.268 177.547 176.300 -0.034 0.000 1.081 186 D CA 0.621 54.601 54.000 -0.032 0.000 0.842 186 D CB -0.463 40.328 40.800 -0.016 0.000 0.934 186 D HN 0.875 nan 8.370 nan 0.000 0.511 187 G N 0.220 108.987 108.800 -0.055 0.000 2.258 187 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.233 187 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.233 187 G C 0.838 175.700 174.900 -0.064 0.000 1.006 187 G CA 0.374 45.445 45.100 -0.048 0.000 0.620 187 G HN 0.397 nan 8.290 nan 0.000 0.511 188 L N 0.052 121.224 121.223 -0.086 0.000 2.600 188 L HA 0.628 4.967 4.340 -0.001 0.000 0.213 188 L C 1.750 178.429 176.870 -0.318 0.000 1.045 188 L CA 0.547 55.338 54.840 -0.082 0.000 0.863 188 L CB -0.104 41.993 42.059 0.062 0.000 1.189 188 L HN 0.383 nan 8.230 nan 0.000 0.484 189 A N 1.417 123.896 122.820 -0.567 0.000 2.401 189 A HA 0.455 4.774 4.320 -0.001 0.000 0.259 189 A C -2.297 174.849 177.584 -0.730 0.000 1.103 189 A CA -1.019 50.269 52.037 -1.247 0.000 0.789 189 A CB -0.517 17.883 19.000 -0.999 0.000 1.035 189 A HN -0.052 nan 8.150 nan 0.000 0.491 190 P HA 0.097 nan 4.420 nan 0.000 0.266 190 P C -1.852 175.297 177.300 -0.252 0.000 1.195 190 P CA -1.028 61.820 63.100 -0.420 0.000 0.768 190 P CB 0.205 31.652 31.700 -0.422 0.000 0.838 191 P HA -0.156 nan 4.420 nan 0.000 0.225 191 P C 0.656 177.955 177.300 -0.001 0.000 1.148 191 P CA 1.422 64.484 63.100 -0.063 0.000 0.779 191 P CB 0.113 31.788 31.700 -0.041 0.000 0.780 192 Q N -1.444 118.376 119.800 0.033 0.000 2.331 192 Q HA -0.013 4.327 4.340 -0.001 0.000 0.203 192 Q C 0.992 177.042 176.000 0.083 0.000 0.944 192 Q CA 0.534 56.383 55.803 0.077 0.000 0.892 192 Q CB -0.980 27.814 28.738 0.093 0.000 0.983 192 Q HN 0.512 nan 8.270 nan 0.000 0.482 193 H N 0.726 119.696 119.070 -0.167 0.000 2.929 193 H HA -0.006 4.550 4.556 -0.001 0.000 0.317 193 H C 0.791 176.131 175.328 0.020 0.000 1.031 193 H CA -0.287 55.709 56.048 -0.087 0.000 1.466 193 H CB 1.200 30.879 29.762 -0.138 0.000 1.482 193 H HN 0.127 nan 8.280 nan 0.000 0.561 194 L N 5.154 126.469 121.223 0.155 0.000 2.056 194 L HA 0.020 4.360 4.340 -0.001 0.000 0.207 194 L C 0.559 177.457 176.870 0.047 0.000 1.078 194 L CA 1.584 56.485 54.840 0.101 0.000 0.749 194 L CB 0.191 42.308 42.059 0.096 0.000 0.901 194 L HN 0.480 nan 8.230 nan 0.000 0.433 195 I N 0.883 121.479 120.570 0.043 0.000 2.339 195 I HA 0.306 4.476 4.170 -0.001 0.000 0.290 195 I C -0.153 176.062 176.117 0.163 0.000 0.994 195 I CA -0.456 60.788 61.300 -0.093 0.000 1.191 195 I CB 1.088 38.971 38.000 -0.195 0.000 1.343 195 I HN 0.098 nan 8.210 nan 0.000 0.458 196 R N 4.418 125.006 120.500 0.145 0.000 2.832 196 R HA 0.764 5.103 4.340 -0.001 0.000 0.271 196 R C -1.190 175.252 176.300 0.237 0.000 0.996 196 R CA -0.994 55.289 56.100 0.304 0.000 0.977 196 R CB 2.618 33.032 30.300 0.191 0.000 1.168 196 R HN 0.294 nan 8.270 nan 0.000 0.482 197 V N 1.962 121.980 119.914 0.172 0.000 2.398 197 V HA 0.164 4.284 4.120 -0.001 0.000 0.286 197 V C 0.137 176.247 176.094 0.028 0.000 1.026 197 V CA -0.655 61.638 62.300 -0.012 0.000 0.868 197 V CB 1.361 33.096 31.823 -0.146 0.000 0.982 197 V HN 0.791 nan 8.190 nan 0.000 0.443 198 E N 3.517 123.727 120.200 0.017 0.000 2.277 198 E HA 0.577 4.927 4.350 -0.001 0.000 0.274 198 E C 0.674 177.268 176.600 -0.010 0.000 1.022 198 E CA 0.065 56.486 56.400 0.034 0.000 0.853 198 E CB 1.526 31.269 29.700 0.071 0.000 1.086 198 E HN 1.007 nan 8.360 nan 0.000 0.397 199 G N 2.376 111.169 108.800 -0.010 0.000 2.132 199 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.228 199 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.228 199 G C -0.323 174.534 174.900 -0.071 0.000 1.000 199 G CA 0.137 45.215 45.100 -0.038 0.000 0.693 199 G HN 0.641 nan 8.290 nan 0.000 0.515 200 N N -0.008 118.656 118.700 -0.060 0.000 2.621 200 N HA 0.305 5.045 4.740 -0.001 0.000 0.271 200 N C 1.263 176.742 175.510 -0.052 0.000 1.181 200 N CA -0.592 52.411 53.050 -0.079 0.000 0.805 200 N CB 0.786 39.203 38.487 -0.115 0.000 1.351 200 N HN 0.048 nan 8.380 nan 0.000 0.539 201 L N 1.689 122.886 121.223 -0.044 0.000 2.362 201 L HA 0.027 4.367 4.340 -0.001 0.000 0.219 201 L C 1.572 178.423 176.870 -0.031 0.000 1.134 201 L CA 0.823 55.646 54.840 -0.028 0.000 0.807 201 L CB 0.044 42.087 42.059 -0.027 0.000 0.927 201 L HN 0.266 nan 8.230 nan 0.000 0.447 202 R N -0.461 120.009 120.500 -0.050 0.000 2.363 202 R HA 0.116 4.456 4.340 -0.001 0.000 0.236 202 R C 0.310 176.568 176.300 -0.069 0.000 0.966 202 R CA -0.265 55.803 56.100 -0.054 0.000 1.100 202 R CB 0.177 30.441 30.300 -0.061 0.000 1.125 202 R HN 0.043 nan 8.270 nan 0.000 0.514 203 V N 1.706 121.575 119.914 -0.074 0.000 2.740 203 V HA -0.023 4.096 4.120 -0.001 0.000 0.303 203 V C -0.030 175.981 176.094 -0.138 0.000 1.054 203 V CA 0.502 62.719 62.300 -0.139 0.000 1.106 203 V CB 0.983 32.720 31.823 -0.144 0.000 0.957 203 V HN 0.286 nan 8.190 nan 0.000 0.486 204 E N 4.353 124.415 120.200 -0.231 0.000 2.312 204 E HA 0.488 4.837 4.350 -0.001 0.000 0.267 204 E C -1.947 174.449 176.600 -0.340 0.000 0.894 204 E CA -0.589 55.715 56.400 -0.160 0.000 0.773 204 E CB 2.450 32.111 29.700 -0.065 0.000 1.241 204 E HN 0.687 nan 8.360 nan 0.000 0.432 205 Y N 1.171 121.443 120.300 -0.046 0.000 2.350 205 Y HA 0.409 4.958 4.550 -0.001 0.000 0.338 205 Y C -0.762 175.154 175.900 0.025 0.000 0.961 205 Y CA -0.898 57.166 58.100 -0.060 0.000 1.100 205 Y CB 1.415 39.691 38.460 -0.307 0.000 1.179 205 Y HN 0.319 nan 8.280 nan 0.000 0.454 206 L N 4.173 125.561 121.223 0.275 0.000 2.341 206 L HA 0.521 4.860 4.340 -0.001 0.000 0.278 206 L C -0.854 176.205 176.870 0.314 0.000 1.005 206 L CA -0.304 54.672 54.840 0.225 0.000 0.818 206 L CB 1.319 43.452 42.059 0.122 0.000 1.259 206 L HN 0.552 nan 8.230 nan 0.000 0.418 207 D N 3.931 124.479 120.400 0.246 0.000 2.467 207 D HA 0.077 4.717 4.640 -0.001 0.000 0.220 207 D C -0.926 175.450 176.300 0.127 0.000 1.103 207 D CA -0.139 54.006 54.000 0.241 0.000 0.886 207 D CB 0.927 41.864 40.800 0.229 0.000 1.025 207 D HN 0.571 nan 8.370 nan 0.000 0.514 208 D N 2.295 122.744 120.400 0.082 0.000 2.382 208 D HA -0.027 4.613 4.640 -0.001 0.000 0.259 208 D C 1.220 177.423 176.300 -0.163 0.000 1.224 208 D CA 0.073 54.054 54.000 -0.032 0.000 0.894 208 D CB 0.759 41.529 40.800 -0.051 0.000 1.127 208 D HN 0.292 nan 8.370 nan 0.000 0.487 209 R N 2.918 123.321 120.500 -0.163 0.000 2.189 209 R HA -0.055 4.284 4.340 -0.001 0.000 0.223 209 R C 1.152 177.150 176.300 -0.505 0.000 1.092 209 R CA 0.708 56.657 56.100 -0.252 0.000 0.989 209 R CB 0.250 30.485 30.300 -0.107 0.000 0.876 209 R HN 0.474 nan 8.270 nan 0.000 0.457 210 N N -0.826 117.615 118.700 -0.432 0.000 2.432 210 N HA -0.061 4.678 4.740 -0.001 0.000 0.174 210 N C 1.640 176.835 175.510 -0.526 0.000 1.037 210 N CA 1.531 54.333 53.050 -0.413 0.000 0.892 210 N CB 0.300 38.674 38.487 -0.189 0.000 1.049 210 N HN 0.235 nan 8.380 nan 0.000 0.442 211 T N -2.782 111.506 114.554 -0.443 0.000 2.990 211 T HA 0.173 4.522 4.350 -0.001 0.000 0.250 211 T C 0.495 175.146 174.700 -0.081 0.000 1.041 211 T CA -0.118 61.857 62.100 -0.209 0.000 1.010 211 T CB -0.120 68.706 68.868 -0.070 0.000 1.003 211 T HN 0.068 nan 8.240 nan 0.000 0.499 212 F N -0.263 119.687 119.950 0.001 0.000 2.825 212 F HA -0.162 4.364 4.527 -0.001 0.000 0.358 212 F C 0.629 176.380 175.800 -0.081 0.000 0.639 212 F CA -0.007 57.987 58.000 -0.011 0.000 1.153 212 F CB -2.158 36.831 39.000 -0.018 0.000 1.610 212 F HN 0.195 nan 8.300 nan 0.000 0.305 213 R N 0.162 120.672 120.500 0.017 0.000 2.539 213 R HA 0.462 4.802 4.340 -0.001 0.000 0.275 213 R C 0.045 176.335 176.300 -0.018 0.000 1.077 213 R CA -0.083 55.973 56.100 -0.074 0.000 1.097 213 R CB 0.392 30.669 30.300 -0.040 0.000 1.018 213 R HN 0.308 nan 8.270 nan 0.000 0.483 214 H N -0.237 118.776 119.070 -0.094 0.000 2.467 214 H HA 0.441 4.996 4.556 -0.001 0.000 0.331 214 H C -0.261 175.038 175.328 -0.048 0.000 1.120 214 H CA -0.660 55.279 56.048 -0.181 0.000 1.270 214 H CB 1.592 31.036 29.762 -0.531 0.000 1.466 214 H HN 0.671 nan 8.280 nan 0.000 0.504 215 S N 1.478 117.304 115.700 0.210 0.000 2.607 215 S HA 0.500 4.970 4.470 -0.001 0.000 0.273 215 S C -1.318 173.392 174.600 0.183 0.000 1.148 215 S CA -0.944 57.351 58.200 0.158 0.000 0.833 215 S CB 1.909 65.156 63.200 0.078 0.000 1.130 215 S HN 0.414 nan 8.310 nan 0.000 0.470 216 V N 1.109 121.060 119.914 0.062 0.000 2.531 216 V HA 0.851 4.971 4.120 -0.001 0.000 0.301 216 V C -1.071 174.966 176.094 -0.095 0.000 1.034 216 V CA -0.527 61.682 62.300 -0.153 0.000 0.865 216 V CB 1.368 33.055 31.823 -0.226 0.000 0.995 216 V HN 1.077 nan 8.190 nan 0.000 0.424 217 V N 7.685 127.496 119.914 -0.172 0.000 2.656 217 V HA 0.859 4.978 4.120 -0.001 0.000 0.307 217 V C -0.804 175.221 176.094 -0.115 0.000 1.051 217 V CA 0.049 62.300 62.300 -0.082 0.000 0.893 217 V CB 2.217 34.011 31.823 -0.049 0.000 0.999 217 V HN 1.163 nan 8.190 nan 0.000 0.426 218 V N 4.028 123.900 119.914 -0.070 0.000 2.914 218 V HA 0.785 4.905 4.120 -0.001 0.000 0.314 218 V C -2.799 173.262 176.094 -0.054 0.000 1.084 218 V CA -2.854 59.395 62.300 -0.085 0.000 0.963 218 V CB 1.671 33.428 31.823 -0.111 0.000 1.025 218 V HN 0.727 nan 8.190 nan 0.000 0.432 219 P HA 0.053 nan 4.420 nan 0.000 0.264 219 P C -0.959 176.318 177.300 -0.038 0.000 1.183 219 P CA 0.409 63.483 63.100 -0.044 0.000 0.763 219 P CB -0.065 31.596 31.700 -0.065 0.000 0.807 220 Y N 2.903 123.128 120.300 -0.125 0.000 2.511 220 Y HA 0.107 4.657 4.550 -0.001 0.000 0.332 220 Y C 0.365 176.184 175.900 -0.136 0.000 1.177 220 Y CA 0.426 58.439 58.100 -0.145 0.000 1.422 220 Y CB 0.497 38.846 38.460 -0.185 0.000 1.271 220 Y HN 0.375 nan 8.280 nan 0.000 0.550 221 E N 8.351 127.991 120.200 -0.934 0.000 2.199 221 E HA 0.310 4.660 4.350 -0.001 0.000 0.265 221 E C -2.541 173.407 176.600 -1.086 0.000 0.882 221 E CA -2.495 53.457 56.400 -0.747 0.000 0.759 221 E CB 1.492 30.936 29.700 -0.426 0.000 1.148 221 E HN 0.463 nan 8.360 nan 0.000 0.412 222 P HA 0.106 nan 4.420 nan 0.000 0.269 222 P C -2.518 174.606 177.300 -0.293 0.000 1.215 222 P CA -1.233 61.651 63.100 -0.359 0.000 0.780 222 P CB -0.275 31.366 31.700 -0.098 0.000 0.898 223 P HA -0.014 nan 4.420 nan 0.000 0.270 223 P C 0.635 177.838 177.300 -0.162 0.000 1.221 223 P CA 0.323 63.297 63.100 -0.210 0.000 0.788 223 P CB 0.374 31.951 31.700 -0.206 0.000 0.904 224 E N -0.380 119.731 120.200 -0.148 0.000 2.023 224 E HA 0.136 4.485 4.350 -0.001 0.000 0.195 224 E C -0.164 176.383 176.600 -0.089 0.000 0.964 224 E CA 0.714 57.044 56.400 -0.117 0.000 0.845 224 E CB -0.368 29.265 29.700 -0.111 0.000 0.813 224 E HN 0.112 nan 8.360 nan 0.000 0.476 225 V N -0.399 119.468 119.914 -0.079 0.000 2.655 225 V HA 0.498 4.618 4.120 -0.001 0.000 0.301 225 V C 0.620 176.680 176.094 -0.056 0.000 1.082 225 V CA -0.300 61.965 62.300 -0.059 0.000 0.899 225 V CB 1.204 32.998 31.823 -0.048 0.000 1.014 225 V HN 0.653 nan 8.190 nan 0.000 0.429 226 G N 3.824 112.596 108.800 -0.047 0.000 2.322 226 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.264 226 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.264 226 G C 0.686 175.553 174.900 -0.054 0.000 0.992 226 G CA 0.836 45.913 45.100 -0.039 0.000 0.624 226 G HN 1.114 nan 8.290 nan 0.000 0.543 227 S N 0.455 116.104 115.700 -0.085 0.000 2.549 227 S HA 0.422 4.891 4.470 -0.001 0.000 0.279 227 S C 0.904 175.392 174.600 -0.186 0.000 1.321 227 S CA 0.319 58.440 58.200 -0.132 0.000 1.054 227 S CB 0.672 63.781 63.200 -0.152 0.000 0.899 227 S HN 0.229 nan 8.310 nan 0.000 0.497 228 D N 1.849 122.081 120.400 -0.280 0.000 2.349 228 D HA 0.180 4.820 4.640 -0.001 0.000 0.214 228 D C 0.417 176.221 176.300 -0.827 0.000 1.063 228 D CA 0.318 54.078 54.000 -0.400 0.000 0.847 228 D CB 0.016 40.693 40.800 -0.205 0.000 0.933 228 D HN 0.633 nan 8.370 nan 0.000 0.513 229 C N -1.692 117.103 119.300 -0.842 0.000 3.291 229 C HA 0.736 5.195 4.460 -0.001 0.000 0.316 229 C C -0.120 174.581 174.990 -0.481 0.000 1.391 229 C CA -0.796 57.658 59.018 -0.940 0.000 1.394 229 C CB 1.431 28.192 27.740 -1.632 0.000 1.744 229 C HN -0.035 nan 8.230 nan 0.000 0.461 230 T N 1.994 116.343 114.554 -0.342 0.000 2.795 230 T HA 0.616 4.966 4.350 -0.001 0.000 0.282 230 T C -0.104 174.486 174.700 -0.183 0.000 0.980 230 T CA 0.046 61.992 62.100 -0.257 0.000 1.012 230 T CB 1.236 69.940 68.868 -0.275 0.000 0.936 230 T HN 0.858 nan 8.240 nan 0.000 0.457 231 T N 3.951 118.397 114.554 -0.180 0.000 2.779 231 T HA 0.572 4.921 4.350 -0.001 0.000 0.280 231 T C -0.016 174.575 174.700 -0.180 0.000 0.987 231 T CA -0.556 61.472 62.100 -0.119 0.000 0.966 231 T CB 0.476 69.299 68.868 -0.076 0.000 0.933 231 T HN 0.414 nan 8.240 nan 0.000 0.442 232 I N 2.652 123.148 120.570 -0.122 0.000 2.441 232 I HA 0.345 4.515 4.170 -0.001 0.000 0.295 232 I C 0.017 176.047 176.117 -0.145 0.000 0.994 232 I CA -0.889 60.254 61.300 -0.261 0.000 1.144 232 I CB 1.611 39.400 38.000 -0.351 0.000 1.314 232 I HN 0.620 nan 8.210 nan 0.000 0.445 233 H N 5.412 124.305 119.070 -0.295 0.000 2.623 233 H HA 0.339 4.894 4.556 -0.000 0.000 0.299 233 H C -1.174 174.007 175.328 -0.245 0.000 1.052 233 H CA -0.635 55.316 56.048 -0.160 0.000 1.231 233 H CB 0.869 30.584 29.762 -0.078 0.000 1.389 233 H HN 0.388 nan 8.280 nan 0.000 0.469 234 Y N 1.787 122.200 120.300 0.188 0.000 2.335 234 Y HA 0.161 4.711 4.550 -0.001 0.000 0.323 234 Y C 0.468 176.416 175.900 0.080 0.000 1.224 234 Y CA -0.453 57.700 58.100 0.087 0.000 1.241 234 Y CB 0.941 39.441 38.460 0.066 0.000 1.235 234 Y HN 0.581 nan 8.280 nan 0.000 0.492 235 N N 0.606 119.401 118.700 0.158 0.000 2.269 235 N HA 0.380 5.119 4.740 -0.001 0.000 0.304 235 N C -2.010 173.490 175.510 -0.017 0.000 1.072 235 N CA -0.845 52.284 53.050 0.132 0.000 0.802 235 N CB 1.479 40.026 38.487 0.100 0.000 1.348 235 N HN 0.394 nan 8.380 nan 0.000 0.484 236 Y N 1.434 121.803 120.300 0.115 0.000 2.331 236 Y HA 0.294 4.843 4.550 -0.001 0.000 0.338 236 Y C 0.582 176.492 175.900 0.016 0.000 0.976 236 Y CA -0.762 57.381 58.100 0.072 0.000 1.137 236 Y CB 1.225 39.722 38.460 0.061 0.000 1.172 236 Y HN 0.441 nan 8.280 nan 0.000 0.478 237 M N 1.964 121.625 119.600 0.100 0.000 2.453 237 M HA 0.203 4.682 4.480 -0.001 0.000 0.239 237 M C -0.656 175.550 176.300 -0.157 0.000 1.151 237 M CA 0.188 55.474 55.300 -0.024 0.000 0.989 237 M CB -0.668 31.919 32.600 -0.022 0.000 1.548 237 M HN 0.520 nan 8.290 nan 0.000 0.479 238 C N 0.146 119.408 119.300 -0.063 0.000 2.994 238 C HA 0.419 4.878 4.460 -0.001 0.000 0.305 238 C C 0.282 175.278 174.990 0.011 0.000 1.251 238 C CA -1.331 57.629 59.018 -0.097 0.000 1.478 238 C CB 1.792 29.571 27.740 0.065 0.000 1.922 238 C HN 0.477 nan 8.230 nan 0.000 0.472 239 N N 0.682 119.408 118.700 0.044 0.000 2.415 239 N HA 0.094 4.834 4.740 -0.001 0.000 0.248 239 N C 0.945 176.496 175.510 0.067 0.000 1.271 239 N CA -0.082 53.007 53.050 0.065 0.000 0.913 239 N CB 0.562 39.105 38.487 0.092 0.000 1.129 239 N HN 0.636 nan 8.380 nan 0.000 0.444 240 S N -0.087 115.637 115.700 0.039 0.000 2.419 240 S HA -0.164 4.305 4.470 -0.001 0.000 0.235 240 S C 1.812 176.447 174.600 0.057 0.000 1.019 240 S CA 1.258 59.481 58.200 0.038 0.000 0.982 240 S CB -0.284 62.919 63.200 0.005 0.000 0.789 240 S HN 0.752 nan 8.310 nan 0.000 0.490 241 S N -0.216 115.521 115.700 0.062 0.000 2.527 241 S HA 0.065 4.535 4.470 -0.001 0.000 0.222 241 S C 0.728 175.370 174.600 0.070 0.000 0.985 241 S CA -0.271 57.963 58.200 0.058 0.000 0.921 241 S CB -0.819 62.414 63.200 0.055 0.000 0.772 241 S HN 0.398 nan 8.310 nan 0.000 0.529 242 C N 4.964 124.325 119.300 0.102 0.000 2.519 242 C HA 0.214 4.674 4.460 -0.001 0.000 0.402 242 C C 1.157 176.197 174.990 0.084 0.000 1.475 242 C CA -0.665 58.428 59.018 0.126 0.000 1.504 242 C CB -1.666 26.196 27.740 0.204 0.000 2.454 242 C HN 0.757 nan 8.230 nan 0.000 0.615 243 M N 3.968 123.602 119.600 0.056 0.000 2.248 243 M HA 0.453 4.932 4.480 -0.001 0.000 0.337 243 M C 1.110 177.434 176.300 0.040 0.000 1.121 243 M CA 1.261 56.580 55.300 0.031 0.000 1.155 243 M CB 0.189 32.796 32.600 0.012 0.000 1.514 243 M HN 0.928 nan 8.290 nan 0.000 0.452 244 G N 1.609 110.425 108.800 0.026 0.000 2.212 244 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.266 244 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.266 244 G C 0.192 175.126 174.900 0.056 0.000 0.978 244 G CA 0.287 45.407 45.100 0.033 0.000 0.632 244 G HN 1.311 nan 8.290 nan 0.000 0.537 245 G N -1.087 107.757 108.800 0.075 0.000 3.387 245 G HA2 0.543 4.502 3.960 -0.001 0.000 0.194 245 G HA3 0.543 4.502 3.960 -0.001 0.000 0.194 245 G C 1.249 176.228 174.900 0.131 0.000 1.417 245 G CA 0.348 45.516 45.100 0.112 0.000 0.777 245 G HN 0.235 nan 8.290 nan 0.000 0.721 246 M N 0.445 120.147 119.600 0.170 0.000 2.446 246 M HA 0.021 4.501 4.480 -0.001 0.000 0.263 246 M C 1.060 177.412 176.300 0.087 0.000 1.066 246 M CA 0.675 56.118 55.300 0.239 0.000 1.087 246 M CB -0.316 32.401 32.600 0.194 0.000 1.406 246 M HN 0.467 nan 8.290 nan 0.000 0.459 247 N N 1.960 120.686 118.700 0.043 0.000 2.698 247 N HA -0.241 4.499 4.740 -0.001 0.000 0.258 247 N C -0.263 175.233 175.510 -0.024 0.000 0.978 247 N CA 1.114 54.159 53.050 -0.008 0.000 0.777 247 N CB -0.540 37.913 38.487 -0.057 0.000 0.907 247 N HN 0.510 nan 8.380 nan 0.000 0.543 248 R N -3.222 117.286 120.500 0.013 0.000 3.840 248 R HA -0.245 4.094 4.340 -0.001 0.000 0.464 248 R C -0.450 175.857 176.300 0.011 0.000 0.986 248 R CA 1.477 57.585 56.100 0.013 0.000 1.305 248 R CB -1.168 29.136 30.300 0.007 0.000 1.950 248 R HN 0.476 nan 8.270 nan 0.000 0.526 249 R N 2.280 122.778 120.500 -0.003 0.000 2.347 249 R HA 0.203 4.542 4.340 -0.001 0.000 0.304 249 R C -2.107 174.270 176.300 0.129 0.000 1.072 249 R CA -1.536 54.574 56.100 0.017 0.000 0.980 249 R CB 0.379 30.563 30.300 -0.193 0.000 0.986 249 R HN -0.052 nan 8.270 nan 0.000 0.448 250 P HA 0.032 nan 4.420 nan 0.000 0.269 250 P C -0.372 176.984 177.300 0.092 0.000 1.209 250 P CA 0.114 63.250 63.100 0.060 0.000 0.776 250 P CB 0.550 32.270 31.700 0.033 0.000 0.876 251 I N -0.924 119.637 120.570 -0.014 0.000 2.892 251 I HA 0.590 4.760 4.170 -0.001 0.000 0.306 251 I C -0.990 175.059 176.117 -0.113 0.000 1.078 251 I CA -1.515 59.735 61.300 -0.083 0.000 1.032 251 I CB 1.934 39.829 38.000 -0.176 0.000 1.229 251 I HN 0.058 nan 8.210 nan 0.000 0.435 252 L N 2.395 123.538 121.223 -0.134 0.000 2.334 252 L HA 0.561 4.901 4.340 -0.001 0.000 0.276 252 L C -0.305 176.411 176.870 -0.257 0.000 1.014 252 L CA -0.614 54.120 54.840 -0.177 0.000 0.815 252 L CB 2.163 44.152 42.059 -0.116 0.000 1.268 252 L HN 0.679 nan 8.230 nan 0.000 0.428 253 T N 3.306 117.580 114.554 -0.467 0.000 2.829 253 T HA 0.589 4.939 4.350 -0.001 0.000 0.282 253 T C -0.173 174.241 174.700 -0.475 0.000 0.990 253 T CA -0.185 61.600 62.100 -0.524 0.000 1.028 253 T CB 1.023 69.384 68.868 -0.846 0.000 0.951 253 T HN 0.256 nan 8.240 nan 0.000 0.460 254 I N 4.369 124.792 120.570 -0.246 0.000 2.382 254 I HA 0.335 4.504 4.170 -0.001 0.000 0.285 254 I C -0.411 175.690 176.117 -0.026 0.000 1.007 254 I CA -0.786 60.452 61.300 -0.105 0.000 1.142 254 I CB 1.166 39.141 38.000 -0.042 0.000 1.289 254 I HN 0.363 nan 8.210 nan 0.000 0.453 255 I N 5.819 126.436 120.570 0.078 0.000 2.325 255 I HA 0.238 4.408 4.170 -0.001 0.000 0.291 255 I C 0.597 176.905 176.117 0.319 0.000 1.019 255 I CA -0.111 61.320 61.300 0.217 0.000 1.302 255 I CB 0.875 39.104 38.000 0.381 0.000 1.401 255 I HN 0.541 nan 8.210 nan 0.000 0.485 256 T N 4.566 119.253 114.554 0.221 0.000 2.855 256 T HA 0.627 4.977 4.350 -0.001 0.000 0.281 256 T C -0.449 174.274 174.700 0.038 0.000 1.007 256 T CA -0.816 61.402 62.100 0.197 0.000 1.009 256 T CB 2.153 71.096 68.868 0.126 0.000 0.983 256 T HN 0.180 nan 8.240 nan 0.000 0.455 257 L N 3.018 124.178 121.223 -0.105 0.000 2.292 257 L HA 0.560 4.900 4.340 -0.001 0.000 0.284 257 L C 0.184 176.986 176.870 -0.114 0.000 1.065 257 L CA 0.046 54.702 54.840 -0.305 0.000 0.806 257 L CB 0.775 42.424 42.059 -0.683 0.000 1.175 257 L HN 0.974 nan 8.230 nan 0.000 0.431 258 E N 1.441 121.578 120.200 -0.105 0.000 2.408 258 E HA 0.507 4.856 4.350 -0.001 0.000 0.275 258 E C -1.605 174.961 176.600 -0.058 0.000 0.935 258 E CA -1.011 55.365 56.400 -0.041 0.000 0.775 258 E CB 1.701 31.396 29.700 -0.008 0.000 1.277 258 E HN 0.473 nan 8.360 nan 0.000 0.455 259 D N 0.744 121.128 120.400 -0.026 0.000 2.423 259 D HA 0.010 4.650 4.640 -0.001 0.000 0.255 259 D C 1.093 177.380 176.300 -0.022 0.000 1.174 259 D CA -0.085 53.897 54.000 -0.029 0.000 1.008 259 D CB 1.292 42.091 40.800 -0.001 0.000 1.101 259 D HN 0.470 nan 8.370 nan 0.000 0.516 260 S N -0.261 115.426 115.700 -0.022 0.000 2.465 260 S HA -0.168 4.302 4.470 -0.001 0.000 0.241 260 S C 1.428 176.021 174.600 -0.011 0.000 1.000 260 S CA 1.087 59.276 58.200 -0.018 0.000 0.964 260 S CB -0.570 62.620 63.200 -0.017 0.000 0.763 260 S HN 0.387 nan 8.310 nan 0.000 0.512 261 S N 0.160 115.857 115.700 -0.006 0.000 2.548 261 S HA 0.477 4.946 4.470 -0.001 0.000 0.215 261 S C 1.313 175.913 174.600 0.000 0.000 0.976 261 S CA 0.286 58.485 58.200 -0.002 0.000 0.908 261 S CB 0.249 63.450 63.200 0.002 0.000 0.781 261 S HN 1.132 nan 8.310 nan 0.000 0.519 262 G N 2.372 111.172 108.800 0.000 0.000 2.134 262 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.209 262 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.209 262 G C -0.391 174.516 174.900 0.012 0.000 0.993 262 G CA -0.637 44.465 45.100 0.004 0.000 0.669 262 G HN 0.431 nan 8.290 nan 0.000 0.519 263 N N 0.265 118.975 118.700 0.017 0.000 2.514 263 N HA 0.401 5.140 4.740 -0.001 0.000 0.277 263 N C 0.241 175.782 175.510 0.052 0.000 1.126 263 N CA -0.472 52.596 53.050 0.031 0.000 0.978 263 N CB 1.855 40.361 38.487 0.033 0.000 1.106 263 N HN 0.252 nan 8.380 nan 0.000 0.461 264 L N 2.368 123.635 121.223 0.073 0.000 2.499 264 L HA 0.019 4.359 4.340 -0.001 0.000 0.273 264 L C 0.852 177.841 176.870 0.198 0.000 1.195 264 L CA 0.633 55.550 54.840 0.128 0.000 0.882 264 L CB 0.144 42.284 42.059 0.135 0.000 1.133 264 L HN 0.559 nan 8.230 nan 0.000 0.483 265 L N 4.349 125.676 121.223 0.174 0.000 2.672 265 L HA 0.502 4.841 4.340 -0.001 0.000 0.236 265 L C 0.772 177.686 176.870 0.075 0.000 1.092 265 L CA 0.281 55.221 54.840 0.166 0.000 0.887 265 L CB 0.105 42.216 42.059 0.086 0.000 1.168 265 L HN 0.820 nan 8.230 nan 0.000 0.502 266 G N 0.339 109.238 108.800 0.164 0.000 2.361 266 G HA2 0.368 4.328 3.960 -0.001 0.000 0.299 266 G HA3 0.368 4.328 3.960 -0.001 0.000 0.299 266 G C -1.916 173.252 174.900 0.447 0.000 1.544 266 G CA -0.672 44.511 45.100 0.138 0.000 0.860 266 G HN -0.072 nan 8.290 nan 0.000 0.610 267 R N 0.677 121.477 120.500 0.500 0.000 2.561 267 R HA 0.489 4.828 4.340 -0.001 0.000 0.266 267 R C -1.645 174.763 176.300 0.179 0.000 1.091 267 R CA -0.762 55.575 56.100 0.395 0.000 0.927 267 R CB 1.573 32.058 30.300 0.308 0.000 1.240 267 R HN 0.630 nan 8.270 nan 0.000 0.449 268 N N 0.473 119.237 118.700 0.108 0.000 2.455 268 N HA 0.455 5.194 4.740 -0.001 0.000 0.278 268 N C -1.519 174.043 175.510 0.087 0.000 1.291 268 N CA -0.515 52.532 53.050 -0.006 0.000 0.780 268 N CB 2.391 40.734 38.487 -0.240 0.000 1.520 268 N HN 0.707 nan 8.380 nan 0.000 0.486 269 S N -0.515 115.251 115.700 0.111 0.000 2.607 269 S HA 0.856 5.326 4.470 -0.001 0.000 0.273 269 S C -1.343 173.394 174.600 0.229 0.000 1.148 269 S CA -0.858 57.389 58.200 0.079 0.000 0.833 269 S CB 1.630 64.826 63.200 -0.005 0.000 1.130 269 S HN 0.498 nan 8.310 nan 0.000 0.470 270 F N -1.229 118.764 119.950 0.072 0.000 2.641 270 F HA 0.762 5.289 4.527 -0.001 0.000 0.308 270 F C -0.688 175.108 175.800 -0.006 0.000 1.105 270 F CA -1.025 57.006 58.000 0.051 0.000 0.964 270 F CB 1.080 40.113 39.000 0.055 0.000 1.294 270 F HN 0.819 nan 8.300 nan 0.000 0.442 271 E N 1.777 122.044 120.200 0.113 0.000 2.366 271 E HA 0.579 4.928 4.350 -0.001 0.000 0.266 271 E C -1.490 175.093 176.600 -0.028 0.000 1.051 271 E CA -0.597 55.789 56.400 -0.022 0.000 0.884 271 E CB 1.381 31.055 29.700 -0.043 0.000 1.006 271 E HN 0.620 nan 8.360 nan 0.000 0.417 272 V N 4.502 124.317 119.914 -0.165 0.000 2.656 272 V HA 0.446 4.565 4.120 -0.001 0.000 0.307 272 V C -0.330 175.556 176.094 -0.346 0.000 1.051 272 V CA -0.861 61.274 62.300 -0.275 0.000 0.893 272 V CB 1.639 33.219 31.823 -0.405 0.000 0.999 272 V HN 0.699 nan 8.190 nan 0.000 0.426 273 R N 3.064 123.275 120.500 -0.481 0.000 2.409 273 R HA 0.689 5.028 4.340 -0.001 0.000 0.313 273 R C -1.702 174.460 176.300 -0.230 0.000 0.953 273 R CA -0.403 55.492 56.100 -0.343 0.000 0.849 273 R CB 1.838 31.904 30.300 -0.391 0.000 1.171 273 R HN 0.575 nan 8.270 nan 0.000 0.458 274 V N 5.359 125.184 119.914 -0.149 0.000 2.406 274 V HA 0.382 4.502 4.120 -0.001 0.000 0.272 274 V C 0.328 176.426 176.094 0.006 0.000 1.043 274 V CA -0.447 61.813 62.300 -0.067 0.000 0.915 274 V CB 0.365 32.166 31.823 -0.036 0.000 0.988 274 V HN 1.002 nan 8.190 nan 0.000 0.466 275 C N 2.523 121.850 119.300 0.044 0.000 3.320 275 C HA 0.858 5.318 4.460 -0.001 0.000 0.335 275 C C 1.337 176.371 174.990 0.073 0.000 1.430 275 C CA -0.184 58.875 59.018 0.068 0.000 1.271 275 C CB 1.292 29.090 27.740 0.097 0.000 1.609 275 C HN 0.885 nan 8.230 nan 0.000 0.457 276 A N -0.713 122.148 122.820 0.069 0.000 1.929 276 A HA 0.183 4.502 4.320 -0.001 0.000 0.216 276 A C 0.942 178.559 177.584 0.055 0.000 1.176 276 A CA 1.676 53.749 52.037 0.060 0.000 0.628 276 A CB -0.616 18.416 19.000 0.054 0.000 0.816 276 A HN 1.177 nan 8.150 nan 0.000 0.444 277 C N -0.704 118.630 119.300 0.057 0.000 3.188 277 C HA 0.402 4.861 4.460 -0.001 0.000 0.230 277 C C -1.812 173.204 174.990 0.043 0.000 1.239 277 C CA -0.862 58.180 59.018 0.040 0.000 1.494 277 C CB 0.548 28.301 27.740 0.022 0.000 1.798 277 C HN 0.333 nan 8.230 nan 0.000 0.458 278 P HA -0.124 nan 4.420 nan 0.000 0.216 278 P C 1.710 178.968 177.300 -0.071 0.000 1.150 278 P CA 1.925 65.083 63.100 0.098 0.000 0.843 278 P CB 0.254 32.028 31.700 0.124 0.000 0.787 279 G N -0.033 108.726 108.800 -0.068 0.000 2.434 279 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.214 279 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.214 279 G C 1.701 176.504 174.900 -0.161 0.000 1.202 279 G CA 0.806 45.833 45.100 -0.122 0.000 0.788 279 G HN 0.198 nan 8.290 nan 0.000 0.539 280 R N 0.476 120.917 120.500 -0.098 0.000 2.096 280 R HA -0.147 4.193 4.340 -0.001 0.000 0.240 280 R C 1.948 178.172 176.300 -0.127 0.000 1.139 280 R CA 2.183 58.229 56.100 -0.089 0.000 0.952 280 R CB -0.415 29.860 30.300 -0.041 0.000 0.854 280 R HN 0.229 nan 8.270 nan 0.000 0.436 281 D N -0.453 119.870 120.400 -0.128 0.000 2.183 281 D HA -0.120 4.519 4.640 -0.001 0.000 0.203 281 D C 1.915 177.956 176.300 -0.431 0.000 0.969 281 D CA 0.834 54.770 54.000 -0.108 0.000 0.842 281 D CB -0.240 40.628 40.800 0.114 0.000 0.957 281 D HN 0.308 nan 8.370 nan 0.000 0.484 282 R N 0.848 120.776 120.500 -0.952 0.000 2.066 282 R HA -0.046 4.294 4.340 -0.001 0.000 0.232 282 R C 2.163 178.134 176.300 -0.547 0.000 1.131 282 R CA 0.884 56.184 56.100 -1.334 0.000 0.955 282 R CB 0.114 29.709 30.300 -1.175 0.000 0.851 282 R HN 0.039 nan 8.270 nan 0.000 0.432 283 R N -0.300 119.989 120.500 -0.352 0.000 2.122 283 R HA -0.154 4.186 4.340 -0.001 0.000 0.236 283 R C 2.337 178.546 176.300 -0.152 0.000 1.129 283 R CA 2.475 58.454 56.100 -0.200 0.000 0.925 283 R CB -0.883 29.331 30.300 -0.142 0.000 0.850 283 R HN 0.313 nan 8.270 nan 0.000 0.431 284 T N 0.568 115.044 114.554 -0.131 0.000 2.620 284 T HA -0.250 4.100 4.350 -0.001 0.000 0.267 284 T C 1.736 176.404 174.700 -0.053 0.000 1.044 284 T CA 1.967 64.024 62.100 -0.072 0.000 1.161 284 T CB -0.258 68.583 68.868 -0.045 0.000 0.862 284 T HN 0.409 nan 8.240 nan 0.000 0.438 285 E N 0.181 120.348 120.200 -0.056 0.000 2.106 285 E HA -0.106 4.244 4.350 -0.001 0.000 0.192 285 E C 2.266 178.860 176.600 -0.010 0.000 0.984 285 E CA 0.886 57.297 56.400 0.018 0.000 0.806 285 E CB 0.073 29.870 29.700 0.161 0.000 0.750 285 E HN 0.561 nan 8.360 nan 0.000 0.458 286 E N 0.311 120.470 120.200 -0.067 0.000 2.028 286 E HA -0.183 4.167 4.350 -0.001 0.000 0.190 286 E C 1.972 178.542 176.600 -0.051 0.000 0.984 286 E CA 0.903 57.263 56.400 -0.066 0.000 0.800 286 E CB 0.005 29.640 29.700 -0.107 0.000 0.758 286 E HN 0.229 nan 8.360 nan 0.000 0.448 287 E N 0.710 120.875 120.200 -0.058 0.000 2.113 287 E HA -0.287 4.063 4.350 -0.001 0.000 0.210 287 E C 1.992 178.575 176.600 -0.027 0.000 1.040 287 E CA 1.463 57.837 56.400 -0.042 0.000 0.847 287 E CB -0.173 29.501 29.700 -0.044 0.000 0.755 287 E HN 0.207 nan 8.360 nan 0.000 0.459 288 N N 0.779 119.466 118.700 -0.021 0.000 2.309 288 N HA -0.166 4.574 4.740 -0.001 0.000 0.182 288 N C 2.014 177.519 175.510 -0.008 0.000 1.018 288 N CA 0.635 53.679 53.050 -0.010 0.000 0.876 288 N CB -0.007 38.479 38.487 -0.000 0.000 0.972 288 N HN 0.129 nan 8.380 nan 0.000 0.434 289 L N 1.979 123.196 121.223 -0.010 0.000 1.976 289 L HA -0.064 4.276 4.340 -0.001 0.000 0.209 289 L C 2.084 178.947 176.870 -0.013 0.000 1.071 289 L CA 2.128 56.963 54.840 -0.009 0.000 0.746 289 L CB -1.025 41.026 42.059 -0.013 0.000 0.890 289 L HN 0.220 nan 8.230 nan 0.000 0.432 290 R N 0.297 120.786 120.500 -0.018 0.000 4.792 290 R HA 0.614 4.954 4.340 -0.001 0.000 0.205 290 R C 0.204 176.495 176.300 -0.015 0.000 1.875 290 R CA 0.758 56.847 56.100 -0.017 0.000 1.588 290 R CB -1.824 nan 30.300 nan 0.000 1.401 290 R HN 0.603 nan 8.270 nan 0.000 0.834 291 K N 0.000 120.393 120.400 -0.012 0.000 2.780 291 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 291 K CA 0.000 nan 56.287 nan 0.000 0.838 291 K CB 0.000 nan 32.500 nan 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543